(3S,4R)-4-acetyl-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
| Internal ID | c764fb73-3ff0-418c-b6d2-eee2d6023cdb |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (3S,4R)-4-acetyl-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O5/c1-8(18)15-10-6-9-4-3-5-11(19)13(9)16(21)14(10)12(20)7-17(15,2)22/h3-6,15,19,21-22H,7H2,1-2H3/t15-,17+/m1/s1 |
| InChI Key | WZKCOQYCFAOTFO-WBVHZDCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.7574 | 75.74% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6890 | 68.90% |
| OATP2B1 inhibitior | - | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein inhibitior | - | 0.9305 | 93.05% |
| P-glycoprotein substrate | - | 0.7442 | 74.42% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.5655 | 56.55% |
| CYP2C9 inhibition | - | 0.6398 | 63.98% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.7936 | 79.36% |
| CYP1A2 inhibition | + | 0.6482 | 64.82% |
| CYP2C8 inhibition | + | 0.4932 | 49.32% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.8718 | 87.18% |
| Skin irritation | - | 0.6247 | 62.47% |
| Skin corrosion | - | 0.8622 | 86.22% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.8101 | 81.01% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.6859 | 68.59% |
| Thyroid receptor binding | - | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.8208 | 82.08% |
| Aromatase binding | - | 0.6115 | 61.15% |
| PPAR gamma | + | 0.7545 | 75.45% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.97% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.92% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.84% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.55% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.40% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.10% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.56% | 93.99% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.02% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163115146 |
| LOTUS | LTS0077311 |
| wikiData | Q105323264 |